Molecular Manipulation Lab

ERC-funded postdoc position: Simulations for Angstrom-Scale Technology (not available anymore)

In the framework of the ERC-funded 5 year project “Controlled Mechanical Manipulation of Molecules” a postdoc position in the field of molecular simulations is available at the Peter Grünberg Institute (PGI-3) of Forschungszentrum Jülich Research Center, Germany.
The successful candidate will perform simulations of organic molecules on metals using approaches of different complexity (DFT, Quantum Machine Learning, force fields) that allow to study all aspects of molecular manipulation with a scanning probe microscope (SPM). The long-term goal of the research group headed by Christian Wagner is full conformational control over molecules on surfaces via SPM at cryogenic temperatures. Once achieved, this control will enable a new quality of engineering. For example, a variety of experiments in the field of molecular electronics, or the construction of metastable molecular structures and devices on the surface from individual molecules. Overall, achieving this goal requires a new quality of interaction between experiment and simulation – in real time.
The candidate is furthermore expected to contribute (depending on his/her competence and interests) to the following activities which take place in the context of this goal:
  • Further development of a code, specifically dedicated to the simulation of molecular manipulation
  • Data-visualization in a fully immersive 3D system
  • The use of machine learning methods for the analysis of simulated and measured data. Here, the candidate can acquire a broader scientific profile via a collaboration with our partners in the fields of machine learning and control theory.
The project is funded by a starting grant of the European Research Council (ERC) for the project “Controlled Mechanical Manipulation of Molecules”, and carried out by the Forschungszentrum Jülich (FZJ). The FZJ is one of the largest German research centers. It offers excellent opportunities for research in an international environment. Within the Jülich-Aachen Research Alliance (JARA), founded under the auspices of the German Excellence Initiative, it is closely linked to the RWTH Aachen University. Salaries are competitive (TvöD + allowance depending on the candidate's profile), and there is no teaching load. Forschungszentrum Jülich aims to employ more women in this area and therefore particularly welcomes applications from women. We also welcome applications from disabled persons.
A PhD in Chemistry, Physics, Engineering or Materials science is required. The candidate should have a solid background in computational chemistry and the simulation of molecular systems. Advantageous are programming skills (C++ or similar), experience with non-linear optimization, and ideally also with machine learning techniques. The applicant should be able to work independently in the interdisciplinary environment of a nanotechnology lab.

For further information about the project contact Dr. Christian Wagner (c.wagner [at] Please send your application, including the relevant documents and stating your interests, preferably via e-mail (c.wagner [at]

Christian Wagner
Peter Grünberg Institut (PGI-3)
Forschungszentrum Jülich
52425 Jülich

June 1st, 2018

We welcome our new group members Dr. Hadi Arefi and MSc Marvin Knol. Scientists..

May 18th, 2018

New article on the physics of molecular quantum dots online now. Get pdf.. View at PRL..

September 5th, 2017

ERC starting grant for controlled molecular manipulation. more..
Meet us at
▶   Reunion meeting for "Understanding Many-Particle Systems with Machine Learning"UCLA Conf. Center, Lake Arrowhead, CA, 10-15 June 2018
▶   The 21st International Conference on "Non-contact Atomic Force Microscopy"Porvoo, Finland, 17-21 September 2018